Hi, my name is Henrique, I’m from Rio de Janeiro/Brazil.
I am finishing my graduation as a chemist and I have developed a great interest in Inorganic Chemistry. That is why I decided to write a thesis comparing various characteristics of [Fe(OH2)6]2+ and [Fe(OH2)6]3+, mostly using Ab Initio softwares and comparing results with the literature available.
Most of my calculations where performed using MOPAC2012, but I’d love to use NWChem to generate UV-vis spectra and, in this matter, I’m having a really bad time.
Here is my input file:
title "H12O6Fe"
echo
charge 2
geometry
Fe 0.00000000 0.00000000 0.00000000
O -0.37300000 0.22600000 1.90100000
H 0.23200000 -0.27800000 2.43400000
H -0.34900000 1.14100000 2.15600000
O 0.38000000 -0.22200000 -1.90100000
H 0.97200000 0.44300000 -2.23400000
H -0.40700000 -0.23400000 -2.43400000
O -0.00600000 -1.93600000 0.23200000
H -0.77500000 -2.22400000 0.71200000
H 0.04700000 -2.38900000 -0.60200000
O 0.00400000 1.93800000 -0.22500000
H 0.87400000 2.31400000 -0.15000000
H -0.38300000 2.21000000 -1.05000000
O -1.90900000 -0.04700000 -0.39400000
H -2.16500000 -0.79100000 -0.92800000
H -2.24000000 0.76400000 -0.76300000
O 1.91200000 0.03800000 0.38800000
H 2.15700000 0.70900000 1.01500000
H 2.45300000 0.08900000 -0.39100000
end
basis noprint
* library 6-31G*
end
dft
noprint "final vectors analysis"
mult 5
xc hfexch
end
tddft
cis
nroots 10
notriplet
end
task tddft energy
And this is the end of my output:
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -1716.63448140
Renormalizing density from 86.00 to 84
Non-variational initial energy
------------------------------
Total energy = -1692.948019
1-e energy = -3715.536900
2-e energy = 1301.767054
HOMO = -1.021910
LUMO = -0.951845
Time after variat. SCF: 14.6
Time prior to 1st pass: 14.6
Integral file = /scratch/webmodemo/webmo-4350/163087/input.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 0 Max. records in file = 492162
No. of bits per label = 8 No. of bits per value = 64
#quartets = 2.722D+06 #integrals = 5.547D+07 #direct = 0.0% #cached =100.0%
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 13.06 13057712
Stack Space remaining (MW): 13.11 13105058
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1712.5508075294 -2.43D+03 6.68D-02 1.30D+01 58.0
4.33D-02 1.80D+01
Last System Error Message from Task 0:: Inappropriate ioctl for device
forrtl: error (78): process killed (SIGTERM)
0:Terminate signal was sent, status=: 15
(rank:0 hostname:buchner.chem.hope.edu pid:8155):ARMCI DASSERT fail. signaltrap.c:SigTermHandler():463 cond:0
I'm using http://www.webmo.net/ to perform my calculations with NWChem (nwchem-5.1.1) because it is faster.
I’d really appreciate any help with this.
Thank you in advance.
|